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PUBCHEM-ZINC03074765

 MMsINC code: MMs02989827
Type: Neutral
Formula: C9H16O
SMILES:   O=C1CC(CCC1)C(C)C
InChI:   InChI=1/C9H16O/c1-7(2)8-4-3-5-9(10)6-8/h7-8H,3-6H2,1-2H3/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.1706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.226 g/mol  logS: -2.29899  SlogP: 2.4017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138437  Sterimol/B1: 2.33922  Sterimol/B2: 2.78715  Sterimol/B3: 3.05
  Sterimol/B4: 5.35494  Sterimol/L: 10.1261 
 
 Surface and Volume Properties
  Accessible surface: 339.339  Positive charged surface: 238.145  Negative charged surface: 101.194  Volume: 160.5
  Hydrophobic surface: 256.205  Hydrophilic surface: 83.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.